MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02616409

Type: Neutral
Formula: C₁₀H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)CC(N)CC(O)=O

InChI:

InChI=1/C10H12BrNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2435 kcal/mol

Physical Properties
Molecular Weight: 258.115 g/mol	logS: -2.07942	SlogP: 1.79357	Reactive groups: 0

Topological Properties
Globularity: 0.100883	Sterimol/B1: 2.49443	Sterimol/B2: 2.87772	Sterimol/B3: 3.9245
Sterimol/B4: 4.80645	Sterimol/L: 14.5115

Surface and Volume Properties
Accessible surface: 427.302	Positive charged surface: 214.438	Negative charged surface: 212.864	Volume: 206.625
Hydrophobic surface: 296.985	Hydrophilic surface: 130.317

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.